N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide

C19H18N2OS2 — CID 9261082

IUPACN-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C19H18N2OS2/c20-11-10-14-2-8-17(9-3-14)21-18(22)15-4-6-16(7-5-15)19-23-12-1-13-24-19/h2-9,19H,1,10,12-13H2,(H,21,22)
InChIKeyKUKMQTFLKJJCEL-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.87
Rot. Bonds4

About N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide

N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide (PubChem CID 9261082) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide
PubChem CID9261082
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC NameN-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide
SMILESN#CCc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1
InChIInChI=1S/C19H18N2OS2/c20-11-10-14-2-8-17(9-3-14)21-18(22)15-4-6-16(7-5-15)19-23-12-1-13-24-19/h2-9,19H,1,10,12-13H2,(H,21,22)
InChIKeyKUKMQTFLKJJCEL-UHFFFAOYSA-N
XLogP4.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(cyclopropanecarbonylamino)phenyl]methyl]-4-(1,3-dithian-2-yl)benzamide
CID 24680771
4-(1,3-dithiolan-2-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 26907180
4-(1,3-dithiolan-2-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 7962066
N-[4-(cyanomethyl)phenyl]-3,4-dihydroxybenzamide
CID 103955439
N-[4-(cyanomethyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9260210
4-(cyanomethyl)-N-(3,4-dimethylphenyl)benzamide
CID 82179426
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
propyl 4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]benzoate
CID 26199145
4-(1,3-dithian-2-yl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]benzamide
CID 22830690
N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 78811024
4-(1,3-dithian-2-yl)-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]benzamide
CID 112833310
N-(1-adamantyl)-4-(cyanomethyl)benzamide
CID 82178839

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide (CID 9261082) is N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide is N#CCc1ccc(NC(=O)c2ccc(C3SCCCS3)cc2)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide?
The InChIKey is KUKMQTFLKJJCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c20-11-10-14-2-8-17(9-3-14)21-18(22)15-4-6-16(7-5-15)19-23-12-1-13-24-19/h2-9,19H,1,10,12-13H2,(H,21,22).
What are the key properties of N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide?
N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide has a molecular weight of 354.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide is sourced from PubChem (CID 9261082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).